ClusterFinder: a fast tool to find cluster structures from pair distribution function data

An automated high-throughput screening approach is presented for identifying starting structure models for pair distribution function analysis of nanoclusters.

Oxygens are coloured red and polyhedra are coloured according to their metal atom center.We use ClusterFinder to scan a database of the best-fitting structure models from the experimental PDF of [Bi38O45] clusters in solution (Anker et al., 2021).The [Bi38O45] type clusters are previously seen to be highly similar to cut-outs of the -Bi2O3 and the -Bi2O3 crystal structures (Weber et al., 2017).
Again, we use ClusterFinder iteratively on each structure (188,631 structures) in the ICSD.To accelerate ClusterFinder, we only refine the scale factor, and we remove all crystals not containing Bi atoms (181,215 structures) and supercells with more than 1000 atoms (704 structures), leaving us with 5550 structures.

Fig. S1 |
Fig. S1 | Analysis of simulated PDFs from well-known cluster structures.A) Simulated PDFs of blue) a

D:
Fig. S2 | PDF fits of the top five structures from the ClusterFinder process used to screen ICSD for the

Fig. S4 |
Fig. S4 | Illustration of how ClusterFinder is used to screen ICSD for the correct starting model of an

Fig. S5 |
Fig. S5 | PDF fits of the top five structures from the ClusterFinder process used to screen ICSD for the

Fig. S6 |
Fig. S6 | Illustration of how ClusterFinder is used to screen ICSD for the correct starting model of an

Fig. S7 |
Fig. S7 | PDF fits of the top five structures from the ClusterFinder process used to screen ICSD for the

Table 2 .
Meaning of the atom colour coding after the ClusterFinder process.